Tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]carbamate

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Cat. No.: SC261818

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Product Name :Tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]carbamate

Cat. No.: :SC261818

Purity / Specification :—

CAS No. :2548974-55-4

MDL No. :—

Molecular Formula :C₃₁H₄₈N₄O₄Si

LogP :6.75

Molecular Weight :568.83

TPSA :94.5

Category :Drug Discovery

HSN Code :—

SMILES Code :Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1

Melting Point :—

InChI Key : :NKQOXKZDCJYAPI-NDEPHWFRSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✗ FAIL

MW ≤ 500 Da✗ 568.8 Da

LogP ≤ 5✗ 6.75

HBD ≤ 5✓ 2

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

39/100

Fragment / low drug-likeness

Predicted LogP

6.75log units

Highly lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 94.5Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.